PubChemLite - 4h-1-benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, 2-(1-piperidinyl)cyclohexyl ester, hydrochloride, cis- (C28H31NO4)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2=C(C1=O)C=CC=C2C(=O)O[C@@H]3CCCC[C@@H]3N4CCCCC4)C5=CC=CC=C5

InChI

InChI=1S/C28H31NO4/c1-19-25(30)21-13-10-14-22(27(21)33-26(19)20-11-4-2-5-12-20)28(31)32-24-16-7-6-15-23(24)29-17-8-3-9-18-29/h2,4-5,10-14,23-24H,3,6-9,15-18H2,1H3/t23-,24+/m0/s1

InChIKey

GQGOMBLXHOGVMK-BJKOFHAPSA-N

Compound name

[(1R,2S)-2-piperidin-1-ylcyclohexyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	446.23258	210.4
[M+Na]+	468.21452	212.7
[M-H]-	444.21802	220.8
[M+NH4]+	463.25912	215.9
[M+K]+	484.18846	208.2
[M+H-H2O]+	428.22256	197.1
[M+HCOO]-	490.22350	220.7
[M+CH3COO]-	504.23915	216.5
[M+Na-2H]-	466.19997	208.2
[M]+	445.22475	204.9
[M]-	445.22585	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.23258

210.4

[M+Na]+

468.21452

212.7

[M-H]-

444.21802

220.8

[M+NH4]+

463.25912

215.9

[M+K]+

484.18846

208.2

[M+H-H2O]+

428.22256

197.1

[M+HCOO]-

490.22350

220.7

[M+CH3COO]-

504.23915

216.5

[M+Na-2H]-

466.19997

208.2

[M]+

445.22475

204.9

[M]-

445.22585

204.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4h-1-benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, 2-(1-piperidinyl)cyclohexyl ester, hydrochloride, cis-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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